REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3df2_1_Y DATA FIRST_RESID 1 DATA SEQUENCE AKTIKITQTR SAIGRLPKHK ATLLGLGLRR IGHTVEREDT PAIRGMINAV DATA SEQUENCE SFMVKVEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 K N 0.229 120.626 120.400 -0.005 0.000 2.217 2 K HA 0.217 4.537 4.320 -0.000 0.000 0.186 2 K C 1.289 177.886 176.600 -0.006 0.000 1.082 2 K CA 2.157 58.441 56.287 -0.005 0.000 1.075 2 K CB -1.090 31.407 32.500 -0.005 0.000 1.448 2 K HN 0.872 nan 8.250 nan 0.000 0.464 3 T N -2.592 111.958 114.554 -0.007 0.000 3.304 3 T HA 0.225 4.575 4.350 -0.000 0.000 0.269 3 T C -0.024 174.668 174.700 -0.012 0.000 0.895 3 T CA -0.215 61.879 62.100 -0.009 0.000 0.948 3 T CB 0.234 69.098 68.868 -0.007 0.000 1.242 3 T HN 0.317 nan 8.240 nan 0.000 0.522 4 I N 3.226 123.789 120.570 -0.012 0.000 8.479 4 I HA -0.147 4.023 4.170 -0.000 0.000 0.126 4 I C -0.270 175.835 176.117 -0.019 0.000 1.851 4 I CA 0.424 61.715 61.300 -0.015 0.000 2.049 4 I CB -1.161 36.828 38.000 -0.018 0.000 3.827 4 I HN 0.691 nan 8.210 nan 0.000 0.173 5 K N 6.607 126.996 120.400 -0.018 0.000 2.266 5 K HA 0.619 4.939 4.320 -0.000 0.000 0.274 5 K C 0.161 176.744 176.600 -0.029 0.000 1.090 5 K CA -0.925 55.350 56.287 -0.019 0.000 0.925 5 K CB 1.445 33.940 32.500 -0.010 0.000 1.225 5 K HN 0.332 nan 8.250 nan 0.000 0.458 6 I N 2.335 122.879 120.570 -0.044 0.000 2.993 6 I HA 0.028 4.198 4.170 -0.000 0.000 0.286 6 I C 0.414 176.497 176.117 -0.057 0.000 1.215 6 I CA 0.181 61.444 61.300 -0.062 0.000 1.393 6 I CB 0.213 38.159 38.000 -0.091 0.000 1.371 6 I HN 0.666 nan 8.210 nan 0.000 0.602 7 T N 3.528 118.044 114.554 -0.064 0.000 2.916 7 T HA 0.236 4.586 4.350 -0.000 0.000 0.305 7 T C 0.480 175.138 174.700 -0.070 0.000 1.119 7 T CA -0.406 61.664 62.100 -0.050 0.000 1.008 7 T CB 2.510 71.356 68.868 -0.036 0.000 1.129 7 T HN 0.611 nan 8.240 nan 0.000 0.480 8 Q N 1.232 121.002 119.800 -0.049 0.000 2.204 8 Q HA 0.059 4.399 4.340 -0.000 0.000 0.198 8 Q C 0.928 176.883 176.000 -0.074 0.000 0.946 8 Q CA 2.058 57.823 55.803 -0.063 0.000 0.859 8 Q CB -0.107 28.620 28.738 -0.019 0.000 0.946 8 Q HN 1.010 nan 8.270 nan 0.000 0.474 9 T N -0.961 113.564 114.554 -0.047 0.000 14.002 9 T HA -0.325 4.025 4.350 -0.000 0.000 0.419 9 T C 0.100 174.782 174.700 -0.030 0.000 1.441 9 T CA 1.441 63.517 62.100 -0.041 0.000 2.337 9 T CB -1.051 67.779 68.868 -0.063 0.000 2.767 9 T HN 0.436 nan 8.240 nan 0.000 0.348 10 R N 2.102 122.578 120.500 -0.039 0.000 2.549 10 R HA 0.609 4.949 4.340 -0.000 0.000 0.267 10 R C 0.663 176.949 176.300 -0.023 0.000 1.045 10 R CA 0.046 56.136 56.100 -0.016 0.000 1.115 10 R CB 1.065 31.371 30.300 0.010 0.000 1.121 10 R HN 0.783 nan 8.270 nan 0.000 0.543 11 S N 0.146 115.846 115.700 -0.000 0.000 2.585 11 S HA 0.314 4.784 4.470 -0.000 0.000 0.273 11 S C -0.044 174.562 174.600 0.010 0.000 1.339 11 S CA -0.675 57.528 58.200 0.004 0.000 1.028 11 S CB 1.364 64.573 63.200 0.015 0.000 0.906 11 S HN 0.666 nan 8.310 nan 0.000 0.528 12 A N 3.490 126.315 122.820 0.009 0.000 2.654 12 A HA 0.632 4.952 4.320 -0.000 0.000 0.345 12 A C 0.464 178.076 177.584 0.045 0.000 1.368 12 A CA -0.798 51.256 52.037 0.028 0.000 0.895 12 A CB -0.630 18.372 19.000 0.005 0.000 1.143 12 A HN 0.897 nan 8.150 nan 0.000 0.490 13 I N 0.768 121.372 120.570 0.055 0.000 3.673 13 I HA 0.151 4.321 4.170 -0.000 0.000 0.281 13 I C 1.857 178.009 176.117 0.058 0.000 1.182 13 I CA 0.629 61.958 61.300 0.049 0.000 1.391 13 I CB 0.377 38.400 38.000 0.038 0.000 1.383 13 I HN 0.585 nan 8.210 nan 0.000 0.456 14 G N 1.802 110.645 108.800 0.072 0.000 3.820 14 G HA2 0.298 4.258 3.960 -0.000 0.000 0.293 14 G HA3 0.298 4.258 3.960 -0.000 0.000 0.293 14 G C 0.078 175.042 174.900 0.106 0.000 1.152 14 G CA -0.238 44.906 45.100 0.072 0.000 0.921 14 G HN -0.011 nan 8.290 nan 0.000 0.544 15 R N -0.133 120.455 120.500 0.146 0.000 2.573 15 R HA 0.498 4.838 4.340 -0.000 0.000 0.272 15 R C 0.392 176.785 176.300 0.155 0.000 1.009 15 R CA -0.819 55.428 56.100 0.245 0.000 1.059 15 R CB 0.703 31.222 30.300 0.365 0.000 1.112 15 R HN -0.032 nan 8.270 nan 0.000 0.517 16 L N 3.102 124.376 121.223 0.084 0.000 2.506 16 L HA 0.054 4.394 4.340 -0.000 0.000 0.281 16 L C -1.271 175.573 176.870 -0.043 0.000 1.228 16 L CA -1.162 53.618 54.840 -0.099 0.000 0.850 16 L CB 0.008 41.845 42.059 -0.370 0.000 1.110 16 L HN 0.492 nan 8.230 nan 0.000 0.496 17 P HA -0.129 nan 4.420 nan 0.000 0.221 17 P C 1.217 178.516 177.300 -0.002 0.000 1.145 17 P CA 1.193 64.290 63.100 -0.005 0.000 0.795 17 P CB 0.221 31.913 31.700 -0.013 0.000 0.775 18 K N -1.990 118.379 120.400 -0.051 0.000 2.444 18 K HA -0.043 4.277 4.320 -0.000 0.000 0.193 18 K C 1.282 177.927 176.600 0.074 0.000 1.024 18 K CA 0.331 56.605 56.287 -0.021 0.000 1.077 18 K CB 0.027 32.490 32.500 -0.061 0.000 0.833 18 K HN 0.168 nan 8.250 nan 0.000 0.517 19 H N 0.518 119.621 119.070 0.054 0.000 2.316 19 H HA 0.083 4.639 4.556 0.000 0.000 0.314 19 H C 1.355 176.700 175.328 0.028 0.000 1.057 19 H CA 0.984 57.072 56.048 0.067 0.000 1.402 19 H CB 0.118 29.956 29.762 0.127 0.000 1.443 19 H HN 0.042 nan 8.280 nan 0.000 0.559 20 K N 0.919 121.423 120.400 0.173 0.000 2.228 20 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 20 K C 2.208 178.841 176.600 0.055 0.000 1.045 20 K CA 1.149 57.486 56.287 0.083 0.000 0.931 20 K CB -0.063 32.477 32.500 0.066 0.000 0.727 20 K HN 0.156 nan 8.250 nan 0.000 0.458 21 A N 1.682 124.540 122.820 0.063 0.000 1.858 21 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 21 A C 2.462 180.067 177.584 0.035 0.000 1.190 21 A CA 2.321 54.383 52.037 0.041 0.000 0.617 21 A CB -1.265 17.759 19.000 0.039 0.000 0.827 21 A HN 0.511 nan 8.150 nan 0.000 0.443 22 T N -2.316 112.269 114.554 0.052 0.000 2.867 22 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 22 T C 1.786 176.483 174.700 -0.005 0.000 1.057 22 T CA 1.252 63.369 62.100 0.029 0.000 1.136 22 T CB -0.350 68.547 68.868 0.048 0.000 0.874 22 T HN 0.134 nan 8.240 nan 0.000 0.466 23 L N 0.196 121.416 121.223 -0.005 0.000 2.131 23 L HA 0.063 4.403 4.340 -0.000 0.000 0.210 23 L C 2.469 179.321 176.870 -0.031 0.000 1.092 23 L CA 1.358 56.177 54.840 -0.035 0.000 0.759 23 L CB -1.142 40.903 42.059 -0.024 0.000 0.903 23 L HN 0.378 nan 8.230 nan 0.000 0.435 24 L N 0.199 121.417 121.223 -0.010 0.000 1.976 24 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 24 L C 2.442 179.301 176.870 -0.019 0.000 1.071 24 L CA 2.236 57.072 54.840 -0.008 0.000 0.746 24 L CB -1.219 40.842 42.059 0.004 0.000 0.890 24 L HN 0.204 nan 8.230 nan 0.000 0.432 25 G N -0.270 108.520 108.800 -0.016 0.000 2.469 25 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 25 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 25 G C 1.452 176.328 174.900 -0.040 0.000 1.136 25 G CA 1.199 46.286 45.100 -0.021 0.000 0.759 25 G HN 0.459 nan 8.290 nan 0.000 0.562 26 L N 0.880 122.069 121.223 -0.057 0.000 2.627 26 L HA 0.227 4.567 4.340 -0.000 0.000 0.233 26 L C 2.068 178.859 176.870 -0.132 0.000 1.144 26 L CA 0.166 54.953 54.840 -0.089 0.000 0.892 26 L CB -0.445 41.554 42.059 -0.100 0.000 1.039 26 L HN 0.302 nan 8.230 nan 0.000 0.442 27 G N 1.309 110.051 108.800 -0.096 0.000 2.380 27 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.298 27 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.298 27 G C 0.340 175.114 174.900 -0.210 0.000 0.989 27 G CA 0.165 45.205 45.100 -0.101 0.000 0.836 27 G HN 0.366 nan 8.290 nan 0.000 0.511 28 L N -0.174 120.935 121.223 -0.191 0.000 2.363 28 L HA 0.325 4.665 4.340 -0.000 0.000 0.286 28 L C 1.759 178.631 176.870 0.003 0.000 1.106 28 L CA -0.607 54.112 54.840 -0.200 0.000 0.859 28 L CB 0.280 42.248 42.059 -0.153 0.000 1.223 28 L HN 0.225 nan 8.230 nan 0.000 0.446 29 R N 2.241 122.874 120.500 0.221 0.000 1.909 29 R HA 0.203 4.543 4.340 -0.000 0.000 0.181 29 R C 0.530 176.900 176.300 0.116 0.000 1.604 29 R CA -0.265 55.940 56.100 0.176 0.000 1.298 29 R CB -0.015 30.403 30.300 0.196 0.000 0.937 29 R HN 0.437 nan 8.270 nan 0.000 0.490 30 R N 1.194 121.758 120.500 0.107 0.000 2.822 30 R HA 0.045 4.385 4.340 -0.000 0.000 0.277 30 R C 1.734 178.072 176.300 0.064 0.000 1.102 30 R CA 0.138 56.268 56.100 0.050 0.000 1.207 30 R CB 0.016 30.318 30.300 0.004 0.000 1.139 30 R HN 0.479 nan 8.270 nan 0.000 0.557 31 I N -2.682 117.907 120.570 0.032 0.000 2.928 31 I HA 0.165 4.335 4.170 -0.000 0.000 0.266 31 I C 0.994 177.128 176.117 0.029 0.000 1.234 31 I CA 1.368 62.681 61.300 0.022 0.000 1.483 31 I CB 0.000 38.005 38.000 0.008 0.000 1.097 31 I HN 0.590 nan 8.210 nan 0.000 0.455 32 G N -0.151 108.669 108.800 0.033 0.000 3.605 32 G HA2 0.032 3.992 3.960 -0.000 0.000 0.277 32 G HA3 0.032 3.992 3.960 -0.000 0.000 0.277 32 G C 0.974 175.907 174.900 0.056 0.000 1.093 32 G CA -0.244 44.873 45.100 0.028 0.000 0.821 32 G HN 0.333 nan 8.290 nan 0.000 0.532 33 H N 1.794 120.852 119.070 -0.020 0.000 2.267 33 H HA -0.025 4.531 4.556 -0.000 0.000 0.302 33 H C 0.793 176.110 175.328 -0.020 0.000 1.056 33 H CA 1.998 58.035 56.048 -0.019 0.000 1.269 33 H CB -0.253 29.496 29.762 -0.021 0.000 1.385 33 H HN 0.164 nan 8.280 nan 0.000 0.501 34 T N 0.254 114.909 114.554 0.168 0.000 1.803 34 T HA -0.131 4.219 4.350 -0.000 0.000 0.613 34 T C -0.194 174.543 174.700 0.061 0.000 0.923 34 T CA 0.631 62.764 62.100 0.054 0.000 3.257 34 T CB -1.366 67.531 68.868 0.049 0.000 1.901 34 T HN 0.338 nan 8.240 nan 0.000 0.423 35 V N 2.137 122.005 119.914 -0.077 0.000 3.345 35 V HA 0.855 4.975 4.120 -0.000 0.000 0.308 35 V C -0.045 176.021 176.094 -0.047 0.000 1.168 35 V CA -0.593 61.662 62.300 -0.075 0.000 1.024 35 V CB 2.110 33.796 31.823 -0.227 0.000 1.211 35 V HN 0.828 nan 8.190 nan 0.000 0.461 36 E N 1.621 121.801 120.200 -0.033 0.000 2.241 36 E HA 0.538 4.888 4.350 -0.000 0.000 0.263 36 E C -0.807 175.777 176.600 -0.027 0.000 0.882 36 E CA -0.640 55.745 56.400 -0.024 0.000 0.769 36 E CB 2.055 31.750 29.700 -0.008 0.000 1.185 36 E HN 0.627 nan 8.360 nan 0.000 0.415 37 R N 2.217 122.699 120.500 -0.030 0.000 3.310 37 R HA 0.365 4.705 4.340 -0.000 0.000 0.214 37 R C 0.022 176.311 176.300 -0.018 0.000 1.680 37 R CA -0.052 56.032 56.100 -0.026 0.000 0.927 37 R CB 0.398 30.678 30.300 -0.034 0.000 2.186 37 R HN 0.496 nan 8.270 nan 0.000 0.538 38 E N -0.599 119.590 120.200 -0.017 0.000 3.310 38 E HA 0.239 4.589 4.350 -0.000 0.000 0.423 38 E C -0.375 176.217 176.600 -0.013 0.000 0.353 38 E CA -0.180 56.213 56.400 -0.012 0.000 2.521 38 E CB 0.388 30.082 29.700 -0.010 0.000 2.229 38 E HN 0.432 nan 8.360 nan 0.000 0.443 39 D N -1.089 119.305 120.400 -0.011 0.000 2.742 39 D HA 0.048 4.688 4.640 -0.000 0.000 0.302 39 D C -0.832 175.463 176.300 -0.008 0.000 1.588 39 D CA 0.090 54.084 54.000 -0.010 0.000 0.873 39 D CB 0.314 41.109 40.800 -0.008 0.000 1.418 39 D HN 0.155 nan 8.370 nan 0.000 0.420 40 T N 1.874 116.423 114.554 -0.008 0.000 2.946 40 T HA 0.025 4.375 4.350 -0.000 0.000 0.312 40 T C -1.560 173.137 174.700 -0.005 0.000 1.066 40 T CA -0.454 61.643 62.100 -0.006 0.000 1.138 40 T CB 1.274 70.139 68.868 -0.005 0.000 1.014 40 T HN 0.004 nan 8.240 nan 0.000 0.544 41 P HA -0.163 nan 4.420 nan 0.000 0.218 41 P C 1.151 178.451 177.300 -0.001 0.000 1.146 41 P CA 1.103 64.202 63.100 -0.001 0.000 0.820 41 P CB 0.088 31.788 31.700 0.000 0.000 0.778 42 A N -1.111 121.708 122.820 -0.001 0.000 1.878 42 A HA -0.075 4.245 4.320 -0.000 0.000 0.213 42 A C 2.051 179.633 177.584 -0.004 0.000 1.192 42 A CA 0.784 52.821 52.037 -0.000 0.000 0.619 42 A CB -1.424 17.576 19.000 -0.000 0.000 0.837 42 A HN 0.099 nan 8.150 nan 0.000 0.446 43 I N -0.323 120.242 120.570 -0.008 0.000 2.530 43 I HA -0.185 3.985 4.170 -0.000 0.000 0.257 43 I C 2.202 178.309 176.117 -0.016 0.000 1.179 43 I CA 1.337 62.628 61.300 -0.014 0.000 1.440 43 I CB -0.161 37.829 38.000 -0.016 0.000 1.087 43 I HN 0.284 nan 8.210 nan 0.000 0.440 44 R N 0.022 120.515 120.500 -0.011 0.000 2.140 44 R HA 0.125 4.465 4.340 -0.000 0.000 0.213 44 R C 2.210 178.506 176.300 -0.006 0.000 1.059 44 R CA 1.251 57.345 56.100 -0.010 0.000 1.000 44 R CB -0.970 29.326 30.300 -0.006 0.000 0.910 44 R HN 0.320 nan 8.270 nan 0.000 0.455 45 G N 0.209 109.009 108.800 -0.001 0.000 2.408 45 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 45 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 45 G C 1.370 176.274 174.900 0.008 0.000 1.150 45 G CA 0.753 45.857 45.100 0.007 0.000 0.776 45 G HN 0.270 nan 8.290 nan 0.000 0.542 46 M N 0.412 120.012 119.600 -0.001 0.000 2.108 46 M HA -0.057 4.423 4.480 -0.000 0.000 0.261 46 M C 2.423 178.708 176.300 -0.025 0.000 1.066 46 M CA 1.113 56.409 55.300 -0.007 0.000 1.107 46 M CB -0.364 32.226 32.600 -0.018 0.000 1.356 46 M HN 0.141 nan 8.290 nan 0.000 0.406 47 I N 0.127 120.677 120.570 -0.032 0.000 2.113 47 I HA -0.326 3.844 4.170 -0.000 0.000 0.238 47 I C 2.116 178.212 176.117 -0.034 0.000 1.070 47 I CA 1.689 62.960 61.300 -0.050 0.000 1.332 47 I CB -1.989 35.987 38.000 -0.040 0.000 1.044 47 I HN 0.523 nan 8.210 nan 0.000 0.402 48 N N 0.898 119.596 118.700 -0.004 0.000 2.096 48 N HA -0.253 4.487 4.740 -0.000 0.000 0.195 48 N C 1.849 177.390 175.510 0.051 0.000 1.017 48 N CA 1.772 54.836 53.050 0.022 0.000 0.870 48 N CB 0.174 38.676 38.487 0.027 0.000 1.024 48 N HN 0.415 nan 8.380 nan 0.000 0.434 49 A N 0.903 123.752 122.820 0.048 0.000 1.834 49 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 49 A C 1.875 179.513 177.584 0.090 0.000 1.203 49 A CA 2.083 54.179 52.037 0.099 0.000 0.621 49 A CB -1.079 17.980 19.000 0.097 0.000 0.841 49 A HN 0.304 nan 8.150 nan 0.000 0.446 50 V N -0.533 119.298 119.914 -0.137 0.000 3.292 50 V HA 0.146 4.266 4.120 -0.000 0.000 0.372 50 V C 1.407 177.216 176.094 -0.475 0.000 1.249 50 V CA 0.778 62.737 62.300 -0.569 0.000 1.378 50 V CB -1.367 30.098 31.823 -0.597 0.000 1.245 50 V HN 0.624 nan 8.190 nan 0.000 0.467 51 S N 1.314 116.963 115.700 -0.086 0.000 2.440 51 S HA -0.225 4.245 4.470 -0.000 0.000 0.238 51 S C 1.417 176.015 174.600 -0.002 0.000 1.010 51 S CA 1.663 59.851 58.200 -0.019 0.000 0.972 51 S CB -1.021 62.221 63.200 0.071 0.000 0.774 51 S HN 0.961 nan 8.310 nan 0.000 0.501 52 F N -0.359 119.550 119.950 -0.069 0.000 2.811 52 F HA 0.558 5.085 4.527 0.000 0.000 0.301 52 F C 1.230 176.996 175.800 -0.055 0.000 1.151 52 F CA -0.616 57.352 58.000 -0.054 0.000 1.412 52 F CB -0.578 38.391 39.000 -0.052 0.000 1.113 52 F HN 0.115 nan 8.300 nan 0.000 0.579 53 M N 1.739 120.982 119.600 -0.594 0.000 2.875 53 M HA 0.327 4.807 4.480 -0.000 0.000 0.403 53 M C -1.212 174.921 176.300 -0.279 0.000 1.304 53 M CA -0.277 54.749 55.300 -0.457 0.000 0.854 53 M CB 1.650 33.840 32.600 -0.683 0.000 1.415 53 M HN -0.017 nan 8.290 nan 0.000 0.505 54 V N -3.399 116.401 119.914 -0.189 0.000 2.817 54 V HA 0.501 4.621 4.120 -0.000 0.000 0.303 54 V C -0.262 175.788 176.094 -0.073 0.000 1.151 54 V CA -0.789 61.436 62.300 -0.126 0.000 0.929 54 V CB 2.091 33.836 31.823 -0.131 0.000 1.030 54 V HN 0.256 nan 8.190 nan 0.000 0.427 55 K N 1.689 122.056 120.400 -0.055 0.000 2.374 55 K HA 0.382 4.702 4.320 -0.000 0.000 0.202 55 K C 0.016 176.597 176.600 -0.030 0.000 1.040 55 K CA -0.120 56.147 56.287 -0.034 0.000 1.085 55 K CB 1.287 33.773 32.500 -0.025 0.000 0.873 55 K HN 0.723 nan 8.250 nan 0.000 0.539 56 V N 3.039 122.929 119.914 -0.040 0.000 3.035 56 V HA -0.226 3.894 4.120 -0.000 0.000 0.279 56 V C 0.702 176.782 176.094 -0.024 0.000 1.460 56 V CA 1.153 63.432 62.300 -0.035 0.000 1.463 56 V CB -0.223 31.575 31.823 -0.042 0.000 0.834 56 V HN 0.251 nan 8.190 nan 0.000 0.478 57 E N 2.699 122.887 120.200 -0.020 0.000 2.243 57 E HA 0.520 4.870 4.350 -0.000 0.000 0.260 57 E C -0.171 176.421 176.600 -0.013 0.000 0.985 57 E CA -0.865 55.527 56.400 -0.014 0.000 0.858 57 E CB 1.762 31.456 29.700 -0.010 0.000 1.210 57 E HN 0.764 nan 8.360 nan 0.000 0.411 58 E N 0.000 120.194 120.200 -0.010 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 58 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440